Prof. James Kermode

Professor of Materials Modelling

J dot R dot Kermode at warwick dot ac dot uk
+44 (0) 24 7652 8614

Biography

I am Professor of Materials Modelling in the at the University of 糖心TV, where I am also currently serving as Research Cluster Leader for the Predictive Modelling research cluster. I also direct the EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems (HetSys) and the (WCPM) university research centre.

Oct 2025-present Research Cluster Leader, Predictive Modelling cluster, ,
Oct 2023-present Director, EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems (HetSys)
2022-present Professor of Materials Modelling, ,
2021-present Director, (WCPM)
2024-2025 Head of Research (Deputy Head of School), ,
2019-2022 Reader, ,
2016-2019 Associate Professor, ,
2014-2016 Assistant Professor, ,
2009-2014 Postdoc in the at
2007-2008 Postdoc in the at the
2004-2007 PhD in the at the ,

Research Interests

Stress concentration at crack tip I develop algorithms and the that implements them, with a particular focus on and approaches, and on quantifying the uncertainty in the output of and . I am also active in applying parameter-free modelling techniques to make quantitative predictions of "chemomechanical" materials failure processes where stress and chemistry are tightly coupled, e.g. near the tip of a propagating crack (left), where local bond-breaking chemistry is driven by long-range stress fields. Prominent examples include:

QM-accurate modelling of dislocations. Combining a quantum mechanical description of dislocation cores with an interatomic potential to capture long-range elastic relaxation allowed us to investigate and such as hydrogen (upper right, with tungsten atoms red, green and blue, hydrogen impurity purple and dislocation core and glide path red).
Machine Learning a General Purpose Interatomic Potential for Silicon. Albert Bart贸k-P谩rtay, Noam Bernstein and G谩bor Cs谩nyi and I created a data-driven potential for silicon using the (GAP) framework. Our model, published in , is capable of accurately describing its behaviour across a wide range of temperature and pressures, and it comes along with uncertainty estimates that help estimate where it risks straying outside its domain of applicability (right, near a crack tip on the (111) cleavage plane, where uncertainty highest on red atoms).
Scattering of cracks by individual atomic-scale impurities. In an article published in , we showed that (e.g. a boron dopant, coloured orange in movie, above right) can be enough to deflect a crack as it travels through a crystal, leading to macroscopically observable surface features (lower right).

interactions between dislocation and impurities in tungsten

GAP uncertainty near silicon crack tip

Teaching Interests

In 2025/26 I will be teaching in the HetSys CDT and in the MSc in Predictive Modelling and Scientific Computing.

Selected Publications

P. Grigorev, A. M. Goryaeva, M.-C. Marinica, J. R. Kermode, and T. D. Swinburne,
, Acta Mater. 247 118734 (2023) []
L. Zhang, B. Onat, G. Dusson, A. McSloy, G. Anand, R. J. Maurer, C. Ortner, and J. R. Kermode, , npj Comp. Mater. 8, 158 (2022) []
S. Makri, C. Ortner and J. R. Kermode, , J. Chem. Phys 150, 094109 (2019) []
A. P. Bart贸k, J. R. Kermode, N. Bernstein, and G. Cs谩nyi, , Phys. Rev. X 8, 041048 (2018)
G. Sernicola, T. Giovannini, P. Patel, J. R. Kermode, D. S. Balint, T. Ben Britton, and F. Giuliani, , Nat. Commun. 8, 108 (2017)
J. R. Kermode, A. Gleizer, G. Kovel, L. Pastewka, G. Cs谩nyi, D Sherman and A De Vita, ,
Phys. Rev. Lett, 115 135501 (2015)
Z. Li, J. R. Kermode, and A. De Vita, , Phys. Rev. Lett. 114, 096405 (2015)
A. Gleizer, G. Peralta, J. R. Kermode, A. De Vita and D. Sherman, . Phys. Rev. Lett. 112, 115501 (2014)
J. R. Kermode, L. Ben-Bashat, F. Atrash, J.J. Cilliers, D. Sherman and A. De Vita, . Nat. Commun. 4, 2441 (2013)
J. R. Kermode, T. Albaret, D. Sherman, N. Bernstein, P. Gumbsch, M. C. Payne, G. Cs谩nyi and A. De Vita,
, Nature 455, 1224-1227 (2008)

See also my full Publications page, my Talks page, and my profiles on , and the . My is available from the University of Cambridge's repository.

Projects and Grants

Co-director (2019-2023) and then Director of EPSRC Centre for Doctoral Training in Modelling of Heterogenous Systems
I am a member of the (UKCP), which has EPSRC funding (2023-2026) to provide access to the UK national supercomputer .

Previous Research Projects

Co-I for EPSRC standard mode proposal , with D. Lockerby (糖心TV), C. White (Glasgow), M. Borg (Edinburgh) and L. Gibelli (Edinburgh)
(ENTENTE) Horizon 2020 Euratom NFRP-2019-2020 call, in consortium lead by CIEMAT.
Centre of Excellence (Horizon 2020 INFRAEDI-2019-1 call), in consortium lead by FHI Berlin. 糖心TV Co-Is were A. Bartok-Partay and R. Maurer
PI for Royce Institute Materials Challenge Accelerator Programme Hydrogen diffusion and trapping in multi-principal component alloys. Co-Is J. Darby (PDRA), R. Maurer and A. Bartok-Partay
PI for Leverhulme Trust Research Project Grant proposal The Nature of Interatomic Forces in Metallic Systems with Christoph Ortner.
EPSRC grant with C. Ortner (PI, 糖心TV), R. Catlow (Co-I, UCL) and Researcher Co-Is J. Braun (糖心TV) and A. Sokol (UCL).
EPSRC grant in collaboration with Manchester and Bristol
- I was an external associate of this EPSRC Programme Grant involving Oxford, Cambridge, Imperial, King's and Sheffield.
My EPSRC First Grant (Aug 2016 - July 2018) had the overarching aim of developing new models to enable continuum-scale modelling of failure processes, in particular crack growth, by incorporating pre-computed first-principles information. This funding supported postdoctoral researcher
The (NoMaD) laboratory, funded under the Horizon 2020 Centre of Excellence initiative, enables access to the huge amount of data routinely produced by computational materials science calculations through the online . I was a within the project, which is led by the Fritz Haber Institute and involves a consortium of 11 organisations throughout Europe. This project supported postdoctoral reseaarcher
I held a (April 2017-Mar 2018) Bridging from Quantum Mechanical to Continuum Mechanical Models of Fracture, which provided funding for local computational resources.
(Sept 2017 - Feb 2018) supported postdoc to implement preconditioned geometry optimisers in the CASTEP and ONETEP codes. Co-investigators were and (糖心TV) and (York).
- project allocated 126 million core hours in 2016 on the machine at the under the US DoE's programme to investigate stress corrosion cracking in silica. Co-investigators were Anatole von Lilienfeld and Alessandro De Vita.
Multiscale Atomistic Simulation of the Mechanical Behaviour of Nickel-based Superalloys. Project allocated 20 million core hours at the Cineca and J眉lich supercomputer centres. Other project members were Federico Bianchini, Alessio Comisso and Alessandro De Vita (KCL).

Vacancies

No vacancies at present. HetSys CDT PhD projects for Oct 26 start will be advertised in late autumn 2025.

Software

I鈥檓 one of the authors of the molecular dynamics framework
, a Python software library for computational materials science developed with .
, a utility for wrapping Fortran 95 code to make it accessible from Python, including support for derived types.
Other software is available from my page, including an atomistic visualisation software which can read (.xyz) and (.nc) files (Note: the extended XYZ format is now also supported directly by and ).

External Collaborators

(Naval Research Laboratory, Washington DC, USA)
(Birmingham, UK)
(Cambridge, UK)
(Fraunhofer IWM, Germany)
(Fraunhofer IWM, Germany)
(UBC, Vancouver)
(Freiburg, Germany)
(Cambridge, UK)
(Tel Aviv, Israel)
(CiNAM Marseilles, France)

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Office

D210

Advice and feedback hours

for a 15 minute appointment, either in person or online.

Write to

School of Engineering, University of 糖心TV, Coventry, CV4 7AL

News

Oct 2024 Welcome to HetSys Cohort 6 and in particular George Simmons, who will be working with me and Tom Hudson (Maths) and Facundo Costa, who will be working with me, Albert Bartok-Partay (Eng/Physics) and Livia Bartok-Partay (Chem), and also to Engineering PhD student Wang Chen who will be co-supervised by Peter Brommer within the context of the project.
Oct 2023 I have taken over from Julie Staunton as Director of the HetSys CDT. Julie is becoming Co-director of the centre.
Oct 2023 Welcome to HetSys Cohort 5 and in particular to Valdas Vitartas who will be working with me and Reinhard Maurer.
Sept 2023 Congratulations to former student James Brixey who has been awarded his PhD and is now working as an PDRA in Southamption.

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